TEI-9647   Click here for help

GtoPdb Ligand ID: 2788

Synonyms: TEI9647
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 66.76
Molecular weight 426.28
XLogP 5.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(O)C(=C)C(=CC=C2CCCC3(C2CCC3C(CC2OC(=O)C(=C)C2)C)C)C1
Isomeric SMILES O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[C@@H]2OC(=O)C(=C)C2)C)C)/C1
InChI InChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b19-7+,20-8-/t16-,21-,22+,23-,24+,25+,27-/m1/s1
InChI Key SAODSJHDCZTVAT-CZADFQNYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
Synonyms Click here for help
TEI9647
Database Links Click here for help
CAS Registry No. 173388-20-0 (source: Scifinder)
ChEMBL Ligand CHEMBL383902
GtoPdb PubChem SID 135651240
PubChem CID 9547692
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